SMILES : O=C(c(c(c(cc1C(C)(C)C)C(C2)(C)C)C2)c1)C
CHEM : Ethanone, 1- 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-
4-yl -
CAS NUM: 013171-00-1
MOL FOR: C17 H24 O1
MOL WT : 244.38
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 319.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
Subcooled liquid VP: 0.000705 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2202
log Kow used: 5.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1538 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.18E-005 atm-m3/mole
Group Method: 7.05E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.103E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.93 (KowWin est)
Log Kaw used: -2.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3248
Biowin2 (Non-Linear Model) : 0.0222
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1376 (months )
Biowin4 (Primary Survey Model) : 3.0975 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2210
Biowin6 (MITI Non-Linear Model): 0.0810
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1344
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.094 Pa (0.000705 mm Hg)
Log Koa (Koawin est ): 8.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-005
Octanol/air (Koa) model: 0.000161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00115
Mackay model : 0.00255
Octanol/air (Koa) model: 0.0127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4380 E-12 cm3/molecule-sec
Half-Life = 1.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.256 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4977
Log Koc: 3.697
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.024 (BCF = 1057)
log Kow used: 5.93 (estimated)
Volatilization from Water:
Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 199.3 hours (8.304 days)
Half-Life from Model Lake : 1565 hours (65.2 days)
Removal In Wastewater Treatment:
Total removal: 91.83 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.06 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.298 34.5 1000
Water 3.26 1.44e+003 1000
Soil 38.2 2.88e+003 1000
Sediment 58.2 1.3e+004 0
Persistence Time: 3.67e+003 hr